[3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C24H23F3N6O3S — CID 123426118

About [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 123426118) has the molecular formula C24H23F3N6O3S and a molecular weight of 532.55 g/mol. Its IUPAC name is [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 123426118
• Molecular Formula: C24H23F3N6O3S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.15
• IUPAC Name: [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: COc1ncc(N2CCc3ncnc(OC=CC4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C24H23F3N6O3S/c1-35-22-18(24(25,26)27)8-16(9-28-22)32-6-3-19-17(11-32)21(30-13-29-19)36-7-4-15-2-5-33(10-15)23(34)20-12-37-14-31-20/h4,7-9,12-15H,2-3,5-6,10-11H2,1H3
• InChIKey: LWACYAUSUMZPNC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 123426118) is [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is COc1ncc(N2CCc3ncnc(OC=CC4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is LWACYAUSUMZPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3S/c1-35-22-18(24(25,26)27)8-16(9-28-22)32-6-3-19-17(11-32)21(30-13-29-19)36-7-4-15-2-5-33(10-15)23(34)20-12-37-14-31-20/h4,7-9,12-15H,2-3,5-6,10-11H2,1H3.

What are the key properties of [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

[3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 532.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]ethenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 123426118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).